#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2239031
loop_
_publ_author_name
'Tan, Qing-Hua'
'Wang, Yan-Qin'
_publ_section_title
;
cis-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-\kO]bis(thiocyanato-\kN)manganese(II)
dihydrate
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m42
_journal_paper_doi 10.1107/S1600536814000701
_journal_volume 70
_journal_year 2014
_chemical_formula_iupac '[Mn (N C S)2 (C15 H14 N2 O4) (H2 O)3], 2H2 O'
_chemical_formula_moiety 'C17 H20 Mn N4 O7 S2, 2(H2 O)'
_chemical_formula_sum 'C17 H24 Mn N4 O9 S2'
_chemical_formula_weight 547.46
_chemical_name_systematic
'cis-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-\kO]bis(thiocyanato-\kN)manganese(II) dihydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 92.984(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 17.056(2)
_cell_length_b 11.7514(16)
_cell_length_c 11.8962(16)
_cell_measurement_reflns_used 2306
_cell_measurement_temperature 273(2)
_cell_measurement_theta_max 23.65
_cell_measurement_theta_min 2.39
_cell_volume 2381.1(5)
_computing_cell_refinement 'SAINT-Plus (Bruker, 1999)'
_computing_data_collection 'SMART (Bruker, 1999)'
_computing_data_reduction 'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement 'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature 273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker SMART CCD area-detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0489
_diffrn_reflns_av_sigmaI/netI 0.0640
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 14572
_diffrn_reflns_theta_full 27.46
_diffrn_reflns_theta_max 27.46
_diffrn_reflns_theta_min 2.11
_diffrn_standards_decay_% 2.5
_exptl_absorpt_coefficient_mu 0.784
_exptl_absorpt_correction_T_max 0.9619
_exptl_absorpt_correction_T_min 0.9257
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 1999)'
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.527
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rectangular
_exptl_crystal_F_000 1132
_exptl_crystal_size_max 0.10
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.338
_refine_diff_density_min -0.331
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.043
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 328
_refine_ls_number_reflns 5451
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.043
_refine_ls_R_factor_all 0.0845
_refine_ls_R_factor_gt 0.0452
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0875
_refine_ls_wR_factor_ref 0.1041
_reflns_number_gt 3409
_reflns_number_total 5451
_reflns_threshold_expression I>2\s(I)
_iucr_refine_instructions_details
;
TITL 2 in P2(1)/c
CELL 0.71073 17.0557 11.7514 11.8962 90.000 92.984 90.000
ZERR 4.00 0.0023 0.0016 0.0016 0.000 0.002 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O S MN
UNIT 68 96 16 36 8 4
TEMP 0
L.S. 10
acta
htab
bond $h
BOND
FMAP 2
EQIV $1 1-x, 1-y, 2-z
bind S1 S2_$1
EQIV $2 x-1, -y+3/2, z-1/2
EQIV $3 -x+1, y-1/2, -z+5/2
EQIV $4 x,-y+3/2, z+1/2
EQIV $5 x,-y+3/2, z-1/2
EQIV $6 x-1, y, z-1
EQIV $7 -x, -y+1, -z+2
HTAB O5 O3_$2
HTAB O5 O3_$3
HTAB O6 O8_$4
HTAB O6 o9_$5
HTAB O7 O1_$5
HTAB O8 O4_$6
HTAB O8 O9_$7
HTAB O9 O4_$2
HTAB O7 O8
HTAB O9 O2
htab
PLAN 20
Dfix 0.85 o9 h9wa o9 h9wb o8 h8wa o8 h8wb
Dfix 1.38 h9wa h9wb h8wa h8wb
ACTA
HTAB
SIZE 0.05 0.08 0.10
WGHT 0.036600
FVAR 0.44124
MN1 6 0.193503 0.668346 0.964402 11.00000 0.02554 0.03272 =
0.02855 0.00147 -0.00004 0.00140
C1 1 0.914460 0.784672 1.524809 11.00000 0.02778 0.03284 =
0.04613 -0.00261 0.00122 0.00176
C2 1 0.856030 0.699749 1.472451 11.00000 0.02622 0.03400 =
0.03165 0.00158 -0.00115 -0.00231
C3 1 0.833796 0.706096 1.359812 11.00000 0.05779 0.06066 =
0.03528 0.01197 -0.00467 -0.03011
AFIX 43
H3A 2 0.853736 0.763381 1.315537 11.00000 -1.20000
AFIX 0
C4 1 0.824703 0.614737 1.535334 11.00000 0.03818 0.03743 =
0.02707 0.00001 -0.00348 -0.00581
AFIX 43
H4A 2 0.838106 0.609442 1.611938 11.00000 -1.20000
AFIX 0
C5 1 0.782485 0.628296 1.313138 11.00000 0.05958 0.07472 =
0.02864 0.01322 -0.00784 -0.03272
AFIX 43
H5A 2 0.767959 0.632654 1.236817 11.00000 -1.20000
AFIX 0
C6 1 0.773631 0.537588 1.485202 11.00000 0.03766 0.03486 =
0.03179 0.00716 0.00020 -0.00263
AFIX 43
H6A 2 0.753432 0.479204 1.527842 11.00000 -1.20000
AFIX 0
C7 1 0.696665 0.462822 1.322439 11.00000 0.02701 0.03459 =
0.03777 -0.00479 0.00007 -0.00274
AFIX 23
H7B 2 0.696180 0.394271 1.367818 11.00000 -1.20000
H7A 2 0.714054 0.442283 1.248789 11.00000 -1.20000
AFIX 0
C8 1 0.614198 0.510977 1.309924 11.00000 0.02775 0.03324 =
0.04265 -0.00465 0.00048 -0.00013
AFIX 23
H8B 2 0.591817 0.516500 1.383033 11.00000 -1.20000
H8A 2 0.615327 0.586514 1.277173 11.00000 -1.20000
AFIX 0
C9 1 0.565058 0.431968 1.234089 11.00000 0.02580 0.03727 =
0.04838 -0.00761 -0.00395 0.00224
AFIX 23
H9B 2 0.586321 0.430627 1.160046 11.00000 -1.20000
H9A 2 0.568139 0.355394 1.264443 11.00000 -1.20000
AFIX 0
C10 1 0.461966 0.560241 1.161773 11.00000 0.03096 0.04306 =
0.03877 0.00566 0.00028 -0.00697
AFIX 43
H10A 2 0.500284 0.598660 1.123873 11.00000 -1.20000
AFIX 0
C11 1 0.426450 0.409877 1.275937 11.00000 0.03827 0.03301 =
0.04014 0.00409 -0.00496 -0.00163
AFIX 43
H11A 2 0.440465 0.345870 1.318349 11.00000 -1.20000
AFIX 0
C12 1 0.386222 0.598689 1.153942 11.00000 0.03212 0.03820 =
0.03072 0.00888 -0.00134 -0.00305
AFIX 43
H12A 2 0.373636 0.663936 1.112596 11.00000 -1.20000
AFIX 0
C13 1 0.349831 0.443875 1.267799 11.00000 0.03094 0.03669 =
0.03707 0.00644 0.00186 -0.00363
AFIX 43
H13A 2 0.311891 0.401898 1.302933 11.00000 -1.20000
AFIX 0
C14 1 0.328456 0.540749 1.207338 11.00000 0.02908 0.03346 =
0.02029 -0.00132 -0.00373 0.00091
C15 1 0.243371 0.581440 1.198675 11.00000 0.03311 0.04089 =
0.02322 -0.00007 0.00075 0.00175
C16 1 0.365195 0.791226 0.933929 11.00000 0.03669 0.03023 =
0.02767 0.00569 0.00227 0.00128
C17 1 0.296640 0.422859 0.963790 11.00000 0.03364 0.03722 =
0.02454 -0.00332 -0.00057 -0.00027
N1 3 0.255352 0.500575 0.955560 11.00000 0.04228 0.04570 =
0.03659 -0.00567 -0.00478 0.01018
N2 3 0.299392 0.766484 0.924940 11.00000 0.03293 0.05245 =
0.04114 0.00732 0.00023 -0.00435
N3 3 0.752666 0.545526 1.375859 11.00000 0.02793 0.03697 =
0.02851 -0.00094 -0.00075 -0.00367
N4 3 0.481970 0.467720 1.223423 11.00000 0.02812 0.03390 =
0.03411 -0.00392 -0.00366 -0.00014
O1 4 0.230848 0.673513 1.143395 11.00000 0.03672 0.03620 =
0.02748 0.00231 0.00006 0.00789
O2 4 0.194885 0.524736 1.246024 11.00000 0.03276 0.06332 =
0.05221 0.02275 0.00865 0.00257
O3 4 0.939881 0.856578 1.458462 11.00000 0.04213 0.03568 =
0.05834 0.00301 -0.00051 -0.01284
O4 4 0.931953 0.774703 1.627362 11.00000 0.05655 0.05988 =
0.03940 -0.00535 -0.01211 -0.01645
O5 4 0.089544 0.577639 0.995712 11.00000 0.02661 0.03906 =
0.10983 0.01832 0.00379 0.00056
H5WB 2 0.045576 0.599699 0.980136 11.00000 -1.50000
H5WA 2 0.089144 0.502657 1.008029 11.00000 -1.50000
O6 4 0.119130 0.823090 0.974464 11.00000 0.04755 0.04173 =
0.03707 0.00275 0.00290 0.01186
H6WB 2 0.094796 0.845577 1.027375 11.00000 -1.50000
H6WA 2 0.094563 0.835308 0.918178 11.00000 -1.50000
O7 4 0.163048 0.670691 0.784947 11.00000 0.03484 0.04522 =
0.03075 0.00592 -0.00473 -0.00682
H7WB 2 0.121209 0.650512 0.754638 11.00000 -1.50000
H7WA 2 0.180569 0.726694 0.743864 11.00000 -1.50000
O8 4 0.036032 0.596868 0.659243 11.00000 0.04271 0.05643 =
0.05431 0.01159 -0.00436 -0.01369
H8WB 2 -0.000460 0.648105 0.661153 11.00000 -1.50000
H8WA 2 0.015721 0.535700 0.680791 11.00000 -1.50000
O9 4 0.038810 0.598090 1.272068 11.00000 0.03877 0.05304 =
0.04421 0.00461 0.00192 0.00058
H9WB 2 0.009189 0.632850 1.225816 11.00000 -1.50000
H9WA 2 0.080476 0.577838 1.240662 11.00000 -1.50000
S1 5 0.357049 0.315219 0.974224 11.00000 0.05144 0.04435 =
0.06061 0.00253 0.00945 0.01777
S2 5 0.457907 0.823710 0.950241 11.00000 0.03338 0.07347 =
0.05134 0.01180 -0.00670 -0.01351
HKLF 4
;
_cod_data_source_file bt6955sup1.cf
_cod_data_source_block I
_cod_original_cell_volume 2381.1(6)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2239031
_cod_database_fobs_code 2239031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mn Mn1 0.19350(2) 0.66835(4) 0.46440(3) 0.02899(13) Uani d . 1 1
C C1 0.91446(16) 0.7847(3) 1.0248(3) 0.0356(7) Uani d . 1 1
C C2 0.85603(15) 0.6997(2) 0.9725(2) 0.0307(6) Uani d . 1 1
C C3 0.83380(19) 0.7061(3) 0.8598(3) 0.0515(9) Uani d . 1 1
H H3A 0.8537 0.7634 0.8155 0.062 Uiso calc R 1 1
C C4 0.82470(16) 0.6147(2) 1.0353(2) 0.0344(7) Uani d . 1 1
H H4A 0.8381 0.6094 1.1119 0.041 Uiso calc R 1 1
C C5 0.78248(19) 0.6283(3) 0.8131(3) 0.0547(10) Uani d . 1 1
H H5A 0.7680 0.6327 0.7368 0.066 Uiso calc R 1 1
C C6 0.77363(15) 0.5376(2) 0.9852(2) 0.0348(7) Uani d . 1 1
H H6A 0.7534 0.4792 1.0278 0.042 Uiso calc R 1 1
C C7 0.69666(14) 0.4628(2) 0.8224(2) 0.0332(7) Uani d . 1 1
H H7B 0.6962 0.3943 0.8678 0.040 Uiso calc R 1 1
H H7A 0.7141 0.4423 0.7488 0.040 Uiso calc R 1 1
C C8 0.61420(14) 0.5110(2) 0.8099(2) 0.0346(7) Uani d . 1 1
H H8B 0.6153 0.5865 0.7772 0.042 Uiso calc R 1 1
H H8A 0.5918 0.5165 0.8830 0.042 Uiso calc R 1 1
C C9 0.56506(15) 0.4320(3) 0.7341(2) 0.0374(7) Uani d . 1 1
H H9B 0.5863 0.4306 0.6600 0.045 Uiso calc R 1 1
H H9A 0.5681 0.3554 0.7644 0.045 Uiso calc R 1 1
C C10 0.46197(16) 0.5602(3) 0.6618(2) 0.0376(7) Uani d . 1 1
H H10A 0.5003 0.5987 0.6239 0.045 Uiso calc R 1 1
C C11 0.42645(16) 0.4099(3) 0.7759(2) 0.0374(7) Uani d . 1 1
H H11A 0.4405 0.3459 0.8183 0.045 Uiso calc R 1 1
C C12 0.38622(15) 0.5987(2) 0.6539(2) 0.0338(7) Uani d . 1 1
H H12A 0.3736 0.6639 0.6126 0.041 Uiso calc R 1 1
C C13 0.34983(16) 0.4439(2) 0.7678(2) 0.0349(7) Uani d . 1 1
H H13A 0.3119 0.4019 0.8029 0.042 Uiso calc R 1 1
C C14 0.32846(15) 0.5407(2) 0.7073(2) 0.0278(6) Uani d . 1 1
C C15 0.24337(16) 0.5814(3) 0.6987(2) 0.0324(7) Uani d . 1 1
C C16 0.36520(17) 0.7912(2) 0.4339(2) 0.0315(6) Uani d . 1 1
C C17 0.29664(16) 0.4229(3) 0.4638(2) 0.0319(6) Uani d . 1 1
N N1 0.25535(14) 0.5006(2) 0.45556(19) 0.0418(6) Uani d . 1 1
N N2 0.29939(14) 0.7665(2) 0.4249(2) 0.0422(6) Uani d . 1 1
N N3 0.75267(12) 0.5455(2) 0.87586(18) 0.0312(5) Uani d . 1 1
N N4 0.48197(12) 0.4677(2) 0.72342(18) 0.0322(5) Uani d . 1 1
O O1 0.23085(10) 0.67351(16) 0.64340(14) 0.0335(5) Uani d . 1 1
O O2 0.19488(11) 0.52474(19) 0.74602(17) 0.0492(6) Uani d . 1 1
O O3 0.93988(12) 0.85658(18) 0.95846(18) 0.0455(5) Uani d . 1 1
O O4 0.93195(12) 0.7747(2) 1.12736(17) 0.0525(6) Uani d . 1 1
O O5 0.08954(12) 0.5776(2) 0.4957(2) 0.0585(7) Uani d . 1 1
H H5WB 0.046(2) 0.600(3) 0.480(3) 0.088 Uiso d . 1 1
H H5WA 0.089(2) 0.503(4) 0.508(3) 0.088 Uiso d . 1 1
O O6 0.11913(13) 0.82309(19) 0.47446(18) 0.0421(6) Uani d . 1 1
H H6WB 0.095(2) 0.846(3) 0.527(3) 0.063 Uiso d . 1 1
H H6WA 0.095(2) 0.835(3) 0.418(3) 0.063 Uiso d . 1 1
O O7 0.16305(12) 0.67069(19) 0.28495(16) 0.0372(5) Uani d . 1 1
H H7WB 0.1212(19) 0.651(3) 0.255(3) 0.056 Uiso d . 1 1
H H7WA 0.1806(18) 0.727(3) 0.244(3) 0.056 Uiso d . 1 1
O O8 0.03603(12) 0.5969(2) 0.15924(19) 0.0514(6) Uani d D 1 1
H H8WB -0.0005(17) 0.648(2) 0.161(3) 0.077 Uiso d D 1 1
H H8WA 0.0157(18) 0.5357(17) 0.181(3) 0.077 Uiso d D 1 1
O O9 0.03881(12) 0.5981(2) 0.77207(17) 0.0453(6) Uani d D 1 1
H H9WB 0.0092(15) 0.633(3) 0.726(2) 0.068 Uiso d D 1 1
H H9WA 0.0805(13) 0.578(3) 0.741(2) 0.068 Uiso d D 1 1
S S1 0.35705(5) 0.31522(7) 0.47422(7) 0.0519(2) Uani d . 1 1
S S2 0.45791(5) 0.82371(8) 0.45024(7) 0.0530(3) Uani d . 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0255(2) 0.0327(3) 0.0285(2) 0.00140(18) -0.00004(17) 0.00147(19)
C1 0.0278(15) 0.0328(17) 0.0461(19) 0.0018(13) 0.0012(14) -0.0026(14)
C2 0.0262(15) 0.0340(17) 0.0316(16) -0.0023(12) -0.0011(12) 0.0016(12)
C3 0.058(2) 0.061(2) 0.0353(18) -0.0301(18) -0.0047(15) 0.0120(16)
C4 0.0382(16) 0.0374(17) 0.0271(15) -0.0058(13) -0.0035(12) 0.0000(13)
C5 0.060(2) 0.075(3) 0.0286(17) -0.0327(19) -0.0078(15) 0.0132(17)
C6 0.0377(16) 0.0349(18) 0.0318(16) -0.0026(13) 0.0002(13) 0.0072(13)
C7 0.0270(14) 0.0346(17) 0.0378(16) -0.0027(12) 0.0001(12) -0.0048(13)
C8 0.0278(15) 0.0332(17) 0.0427(17) -0.0001(13) 0.0005(13) -0.0046(14)
C9 0.0258(15) 0.0373(18) 0.0484(18) 0.0022(13) -0.0039(13) -0.0076(14)
C10 0.0310(16) 0.0431(19) 0.0388(17) -0.0070(14) 0.0003(13) 0.0057(15)
C11 0.0383(17) 0.0330(18) 0.0401(17) -0.0016(14) -0.0050(13) 0.0041(14)
C12 0.0321(15) 0.0382(18) 0.0307(15) -0.0030(13) -0.0013(12) 0.0089(13)
C13 0.0309(15) 0.0367(18) 0.0371(17) -0.0036(13) 0.0019(13) 0.0064(14)
C14 0.0291(14) 0.0335(16) 0.0203(13) 0.0009(12) -0.0037(11) -0.0013(12)
C15 0.0331(15) 0.0409(19) 0.0232(15) 0.0017(13) 0.0007(12) -0.0001(13)
C16 0.0367(17) 0.0302(16) 0.0277(15) 0.0013(13) 0.0023(13) 0.0057(12)
C17 0.0336(15) 0.0372(18) 0.0245(15) -0.0003(13) -0.0006(12) -0.0033(13)
N1 0.0423(15) 0.0457(17) 0.0366(14) 0.0102(13) -0.0048(12) -0.0057(12)
N2 0.0329(14) 0.0525(18) 0.0411(15) -0.0043(12) 0.0002(12) 0.0073(13)
N3 0.0279(12) 0.0370(15) 0.0285(13) -0.0037(10) -0.0008(10) -0.0009(11)
N4 0.0281(12) 0.0339(14) 0.0341(13) -0.0001(11) -0.0037(10) -0.0039(11)
O1 0.0367(11) 0.0362(12) 0.0275(10) 0.0079(9) 0.0001(8) 0.0023(9)
O2 0.0328(11) 0.0633(16) 0.0522(13) 0.0026(11) 0.0087(10) 0.0228(12)
O3 0.0421(12) 0.0357(13) 0.0583(14) -0.0128(10) -0.0005(10) 0.0030(11)
O4 0.0566(14) 0.0599(16) 0.0394(13) -0.0165(12) -0.0121(11) -0.0053(11)
O5 0.0266(11) 0.0391(14) 0.110(2) 0.0006(11) 0.0038(13) 0.0183(14)
O6 0.0475(14) 0.0417(13) 0.0371(13) 0.0119(11) 0.0029(10) 0.0027(11)
O7 0.0348(12) 0.0452(14) 0.0307(12) -0.0068(10) -0.0047(9) 0.0059(10)
O8 0.0427(13) 0.0564(17) 0.0543(14) -0.0137(11) -0.0044(11) 0.0116(13)
O9 0.0388(13) 0.0530(15) 0.0442(13) 0.0006(11) 0.0019(10) 0.0046(11)
S1 0.0514(5) 0.0444(5) 0.0606(6) 0.0178(4) 0.0094(4) 0.0025(4)
S2 0.0334(4) 0.0735(7) 0.0513(5) -0.0135(4) -0.0067(4) 0.0118(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Mn1 O7 . 91.13(9) n
O5 Mn1 O1 . 92.68(9) n
O7 Mn1 O1 . 176.17(8) n
O5 Mn1 N2 . 177.44(9) n
O7 Mn1 N2 . 86.61(8) n
O1 Mn1 N2 . 89.57(8) n
O5 Mn1 O6 . 85.24(9) n
O7 Mn1 O6 . 86.25(8) n
O1 Mn1 O6 . 93.60(7) n
N2 Mn1 O6 . 93.40(9) n
O5 Mn1 N1 . 88.05(9) n
O7 Mn1 N1 . 93.10(8) n
O1 Mn1 N1 . 87.49(8) n
N2 Mn1 N1 . 93.28(9) n
O6 Mn1 N1 . 173.24(9) n
O4 C1 O3 . 127.5(3) ?
O4 C1 C2 . 117.2(3) ?
O3 C1 C2 . 115.3(3) ?
C4 C2 C3 . 118.4(3) ?
C4 C2 C1 . 121.3(3) ?
C3 C2 C1 . 120.3(3) ?
C5 C3 C2 . 119.9(3) ?
C5 C3 H3A . 120.0 ?
C2 C3 H3A . 120.0 ?
C6 C4 C2 . 120.0(3) ?
C6 C4 H4A . 120.0 ?
C2 C4 H4A . 120.0 ?
N3 C5 C3 . 120.9(3) ?
N3 C5 H5A . 119.6 ?
C3 C5 H5A . 119.6 ?
N3 C6 C4 . 120.6(3) ?
N3 C6 H6A . 119.7 ?
C4 C6 H6A . 119.7 ?
N3 C7 C8 . 111.8(2) ?
N3 C7 H7B . 109.3 ?
C8 C7 H7B . 109.3 ?
N3 C7 H7A . 109.3 ?
C8 C7 H7A . 109.3 ?
H7B C7 H7A . 107.9 ?
C7 C8 C9 . 108.1(2) ?
C7 C8 H8B . 110.1 ?
C9 C8 H8B . 110.1 ?
C7 C8 H8A . 110.1 ?
C9 C8 H8A . 110.1 ?
H8B C8 H8A . 108.4 ?
N4 C9 C8 . 112.0(2) ?
N4 C9 H9B . 109.2 ?
C8 C9 H9B . 109.2 ?
N4 C9 H9A . 109.2 ?
C8 C9 H9A . 109.2 ?
H9B C9 H9A . 107.9 ?
N4 C10 C12 . 121.1(3) ?
N4 C10 H10A . 119.5 ?
C12 C10 H10A . 119.5 ?
N4 C11 C13 . 120.9(3) ?
N4 C11 H11A . 119.6 ?
C13 C11 H11A . 119.6 ?
C10 C12 C14 . 120.0(3) ?
C10 C12 H12A . 120.0 ?
C14 C12 H12A . 120.0 ?
C11 C13 C14 . 120.2(3) ?
C11 C13 H13A . 119.9 ?
C14 C13 H13A . 119.9 ?
C12 C14 C13 . 118.0(3) ?
C12 C14 C15 . 120.9(2) ?
C13 C14 C15 . 121.1(2) ?
O2 C15 O1 . 126.8(3) ?
O2 C15 C14 . 117.5(3) ?
O1 C15 C14 . 115.6(2) ?
N2 C16 S2 . 178.2(3) ?
N1 C17 S1 . 178.4(3) ?
C17 N1 Mn1 . 168.1(2) ?
C16 N2 Mn1 . 155.2(2) ?
C6 N3 C5 . 120.2(2) ?
C6 N3 C7 . 120.4(2) ?
C5 N3 C7 . 119.4(2) ?
C10 N4 C11 . 119.8(2) ?
C10 N4 C9 . 119.4(2) ?
C11 N4 C9 . 120.8(2) ?
C15 O1 Mn1 . 120.58(17) ?
Mn1 O5 H5WB . 125(3) ?
Mn1 O5 H5WA . 123(2) ?
H5WB O5 H5WA . 110(3) ?
Mn1 O6 H6WB . 128(2) ?
Mn1 O6 H6WA . 113(3) ?
H6WB O6 H6WA . 109(4) ?
Mn1 O7 H7WB . 126(2) ?
Mn1 O7 H7WA . 119(2) ?
H7WB O7 H7WA . 107(3) ?
H8WB O8 H8WA . 106(2) ?
H9WB O9 H9WA . 110(2) ?
C17 S1 S2 3_666 154.96(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O5 . 2.118(2) n
Mn1 O7 . 2.171(2) n
Mn1 O1 . 2.1914(18) n
Mn1 N2 . 2.214(2) n
Mn1 O6 . 2.224(2) n
Mn1 N1 . 2.241(3) n
C1 O4 . 1.246(3) ?
C1 O3 . 1.249(3) ?
C1 C2 . 1.521(4) ?
C2 C4 . 1.373(4) ?
C2 C3 . 1.375(4) ?
C3 C5 . 1.364(4) ?
C3 H3A . 0.9300 ?
C4 C6 . 1.372(4) ?
C4 H4A . 0.9300 ?
C5 N3 . 1.342(4) ?
C5 H5A . 0.9300 ?
C6 N3 . 1.334(3) ?
C6 H6A . 0.9300 ?
C7 N3 . 1.482(3) ?
C7 C8 . 1.516(3) ?
C7 H7B . 0.9700 ?
C7 H7A . 0.9700 ?
C8 C9 . 1.516(4) ?
C8 H8B . 0.9700 ?
C8 H8A . 0.9700 ?
C9 N4 . 1.477(3) ?
C9 H9B . 0.9700 ?
C9 H9A . 0.9700 ?
C10 N4 . 1.345(3) ?
C10 C12 . 1.367(4) ?
C10 H10A . 0.9300 ?
C11 N4 . 1.346(3) ?
C11 C13 . 1.365(4) ?
C11 H11A . 0.9300 ?
C12 C14 . 1.379(3) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.385(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.526(4) ?
C15 O2 . 1.222(3) ?
C15 O1 . 1.278(3) ?
C16 N2 . 1.159(3) ?
C16 S2 . 1.628(3) ?
C17 N1 . 1.154(3) ?
C17 S1 . 1.632(3) ?
O5 H5WB . 0.81(4) ?
O5 H5WA . 0.89(4) ?
O6 H6WB . 0.82(3) ?
O6 H6WA . 0.78(3) ?
O7 H7WB . 0.82(3) ?
O7 H7WA . 0.88(3) ?
O8 H8WB . 0.867(17) ?
O8 H8WA . 0.844(17) ?
O9 H9WB . 0.834(16) ?
O9 H9WA . 0.854(16) ?
S1 S2 3_666 3.6247(12) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5WA O3 2_646 0.89(4) 1.84(4) 2.707(3) 164(4)
O5 H5WB O3 4_475 0.81(4) 1.88(4) 2.682(3) 174(4)
O6 H6WA O9 4_575 0.78(3) 2.09(3) 2.862(3) 168(4)
O6 H6WB O8 4_576 0.82(3) 2.02(3) 2.837(3) 179(4)
O7 H7WA O1 4_575 0.88(3) 1.91(3) 2.780(3) 169(3)
O7 H7WB O8 . 0.82(3) 1.90(3) 2.710(3) 169(3)
O8 H8WA O9 3_566 0.844(17) 1.925(18) 2.767(3) 175(3)
O8 H8WB O4 1_454 0.867(17) 1.912(18) 2.755(3) 164(3)
O9 H9WA O2 . 0.854(16) 2.047(18) 2.830(3) 152(3)
O9 H9WB O4 4_475 0.834(16) 2.031(17) 2.862(3) 174(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168326308